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CHEMDIV-ZINC03660448

 MMsINC code: MMs00915750
Type: Neutral
Formula: C24H28N2O5
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C=C2C(=O)NC(CC)C)c1ccc(OCC)cc1
InChI:   InChI=1/C24H28N2O5/c1-6-15(3)25-23(27)20-14-26(16-8-10-17(11-9-16)31-7-2)24(28)19-13-22(30-5)21(29-4)12-18(19)20/h8-15H,6-7H2,1-5H3,(H,25,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -5.16055  SlogP: 4.0185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613521  Sterimol/B1: 2.10276  Sterimol/B2: 2.56555  Sterimol/B3: 5.74204
  Sterimol/B4: 13.3252  Sterimol/L: 19.1924 
 
 Surface and Volume Properties
  Accessible surface: 749.669  Positive charged surface: 537.801  Negative charged surface: 211.868  Volume: 415
  Hydrophobic surface: 608.737  Hydrophilic surface: 140.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.